Noble Gas Binding Ability of an Au(I) Cation Stabilized by a Frustrated Lewis Pair: A DFT Study.

ABSTRACT: The noble gas (Ng) binding ability of a monocationic [(FLP)Au]⁺ species has been investigated by a computational study. Here, the monocationic [(FLP)Au]⁺ species is formed by coordination of Au(I) cation with the phosphorous (Lewis base) and the boron (Lewis acid) centers of a frustrated Lewis pair (FLP). The bonds involving Au and P, and Au and B atoms in [(FLP)Au]⁺ are partially covalent in nature as revealed by Wiberg bond index (WBI) values, electron density analysis and energy decomposition analysis (EDA). The zero point energy corrected bond dissociation energy (D₀), enthalpy and free energy changes are computed for the dissociation of Au-Ng bonds to assess the Ng binding ability of [(FLP)Au]⁺ species. The D₀ ranges fr

SUBMITTER: Ghara M 

PROVIDER: S-EPMC7396548 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature